4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one

C18H26NO4P — CID 176899381

IUPAC4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(CC1(N)CC=Cc2ccccc21)C(C)=O
InChIInChI=1S/C18H26NO4P/c1-4-22-24(21,23-5-2)17(14(3)20)13-18(19)12-8-10-15-9-6-7-11-16(15)18/h6-11,17H,4-5,12-13,19H2,1-3H3
InChIKeyDYEMXSAQTZOBMJ-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.87
Rot. Bonds8

About 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one

4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one (PubChem CID 176899381) has the molecular formula C18H26NO4P and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one.

Molecular Properties

Compound Name4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one
PubChem CID176899381
Molecular FormulaC18H26NO4P
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(CC1(N)CC=Cc2ccccc21)C(C)=O
InChIInChI=1S/C18H26NO4P/c1-4-22-24(21,23-5-2)17(14(3)20)13-18(19)12-8-10-15-9-6-7-11-16(15)18/h6-11,17H,4-5,12-13,19H2,1-3H3
InChIKeyDYEMXSAQTZOBMJ-UHFFFAOYSA-N
XLogP3.87
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one?
The IUPAC name of 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one (CID 176899381) is 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one.
What is the SMILES notation for 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one?
The canonical SMILES for 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one is CCOP(=O)(OCC)C(CC1(N)CC=Cc2ccccc21)C(C)=O.
What is the InChIKey of 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one?
The InChIKey is DYEMXSAQTZOBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO4P/c1-4-22-24(21,23-5-2)17(14(3)20)13-18(19)12-8-10-15-9-6-7-11-16(15)18/h6-11,17H,4-5,12-13,19H2,1-3H3.
What are the key properties of 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one?
4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one has a molecular weight of 351.38 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2H-naphthalen-1-yl)-3-diethoxyphosphorylbutan-2-one is sourced from PubChem (CID 176899381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).